Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0002 | 0.0001 | 0.0001 | 0.0001 | 0.0583 | 0.0007 | 0.0007 | 0.0684 | 0.0007 | 0.0019 | 0.0019 | 0.0006 | 0.0005 | 0.0032 | 0.0023 | 0.0006 | 0.0045 | 0.0024 |
MP3=FULL | -0.0720 | 0.0000 | 0.0014 | 0.0004 | 0.0004 | 0.0024 | |||||||||||||
MP4=FULL | 0.0000 | 0.0008 | 0.0010 | 0.0019 | 0.0006 | 0.0036 | 0.0007 | 0.0051 | |||||||||||
B2PLYP=FULL | 0.0000 | 0.0328 | 0.0000 | 0.0000 | 0.0171 | 0.0002 | 0.0170 | 0.0002 | 0.0002 | 0.0005 | 0.0005 | 0.0001 | 0.0001 | 0.0752 | 0.0002 | 0.0011 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0006 | 0.0016 | 0.0005 | 0.0029 | 0.0007 | 0.0040 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0006 | 0.0016 | 0.0016 | 0.0005 | 0.0004 | 0.0027 | 0.0020 | 0.0005 | 0.0037 | 0.0021 | ||||||||
CCSD(T)=FULL | 0.0006 | 0.0016 | 0.0005 | -0.0023 | 0.0020 | 0.0021 | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |